ethyl 6-amino-1,2-benzoxazole-3-carboxylate

• ChemBase ID: 798476
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12onc(c1ccc(c2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc2c1ccc(c2)N
• InChI: InChI=1S/C10H10N2O3/c1-2-14-10(13)9-7-4-3-6(11)5-8(7)15-12-9/h3-5H,2,11H2,1H3
• InChIKey: ABHHOWURTXVLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-1,2-benzoxazole-3-carboxylate
• IUPAC Traditional name: ethyl 6-amino-1,2-benzoxazole-3-carboxylate
• Synonyms: 6-amino-1,2-benzisoxazole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 932702-23-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2734814
• LogD (pH = 7.4): 1.2738733
• Log P: 1.0738784
• Molar Refractivity: 54.93 cm^3
• Polarizability: 21.255657 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%